[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate

C27H44FN3O3 — CID 176601071

IUPAC[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCF)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44FN3O3/c1-18(30-34-25(33)31(15-13-28)16-14-29-4)22-7-8-23-21-6-5-19-17-20(32)9-11-26(19,2)24(21)10-12-27(22,23)3/h5,20-24,29,32H,6-17H2,1-4H3/b30-18+/t20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyHWQVVUINVKOQRX-VYCIHPRMSA-N
MW477.67 g/mol
LogP4.93
Rot. Bonds7

About [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate

[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate (PubChem CID 176601071) has the molecular formula C27H44FN3O3 and a molecular weight of 477.67 g/mol. Its IUPAC name is [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
PubChem CID176601071
Molecular FormulaC27H44FN3O3
Molecular Weight477.67 g/mol
Exact Mass477.34
IUPAC Name[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(CCF)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44FN3O3/c1-18(30-34-25(33)31(15-13-28)16-14-29-4)22-7-8-23-21-6-5-19-17-20(32)9-11-26(19,2)24(21)10-12-27(22,23)3/h5,20-24,29,32H,6-17H2,1-4H3/b30-18+/t20-,21-,22+,23-,24-,26-,27+/m0/s1
InChIKeyHWQVVUINVKOQRX-VYCIHPRMSA-N
XLogP4.93
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate with MolForge

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Related Compounds

2-[2-[2-fluoroethyl-[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
CID 176601725
[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] 2-methylpropanoate
CID 176600909
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate
CID 176601945
17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91754113
2-[2-[[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxycarbonylamino]ethylamino]ethyl-trimethylazanium
CID 176601167
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[2-(methylamino)ethyl]-N-[2-[2-(methylamino)ethylamino]ethyl]carbamate
CID 176615022
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate (CID 176601071) is [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate is CNCCN(CCF)C(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is HWQVVUINVKOQRX-VYCIHPRMSA-N. The full InChI is InChI=1S/C27H44FN3O3/c1-18(30-34-25(33)31(15-13-28)16-14-29-4)22-7-8-23-21-6-5-19-17-20(32)9-11-26(19,2)24(21)10-12-27(22,23)3/h5,20-24,29,32H,6-17H2,1-4H3/b30-18+/t20-,21-,22+,23-,24-,26-,27+/m0/s1.
What are the key properties of [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate?
[(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 477.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-(2-fluoroethyl)-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 176601071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).